1-(naphthalene-2-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 629037
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCN1CCCC1)c1cc2c(cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCC(=O)N(CC1)CCN1CCCC1
• InChI: InChI=1S/C22H27N3O2/c26-21-9-12-25(16-15-24(21)14-13-23-10-3-4-11-23)22(27)20-8-7-18-5-1-2-6-19(18)17-20/h1-2,5-8,17H,3-4,9-16H2
• InChIKey: GLTVWBCCQBMXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(naphthalene-2-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(naphthalene-2-carbonyl)-4-[2-(pyrrolidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-(2-naphthoyl)-4-[2-(1-pyrrolidinyl)ethyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0647303
• LogD (pH = 7.4): 0.67235386
• Log P: 1.8690376
• 摩尔折射率: 107.3707 cm^3
• 极化性: 42.212757 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4